5-amino-2-bromo-3-(cyanomethyl)benzonitrile

C9H6BrN3 — CID 171013238

IUPAC5-amino-2-bromo-3-(cyanomethyl)benzonitrile
SMILESN#CCc1cc(N)cc(C#N)c1Br
InChIInChI=1S/C9H6BrN3/c10-9-6(1-2-11)3-8(13)4-7(9)5-12/h3-4H,1,13H2
InChIKeyBDFGHUCHPJNCOL-UHFFFAOYSA-N
MW236.07 g/mol
LogP1.97
Rot. Bonds1

About 5-amino-2-bromo-3-(cyanomethyl)benzonitrile

5-amino-2-bromo-3-(cyanomethyl)benzonitrile (PubChem CID 171013238) has the molecular formula C9H6BrN3 and a molecular weight of 236.07 g/mol. Its IUPAC name is 5-amino-2-bromo-3-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-bromo-3-(cyanomethyl)benzonitrile
PubChem CID171013238
Molecular FormulaC9H6BrN3
Molecular Weight236.07 g/mol
Exact Mass234.97
IUPAC Name5-amino-2-bromo-3-(cyanomethyl)benzonitrile
SMILESN#CCc1cc(N)cc(C#N)c1Br
InChIInChI=1S/C9H6BrN3/c10-9-6(1-2-11)3-8(13)4-7(9)5-12/h3-4H,1,13H2
InChIKeyBDFGHUCHPJNCOL-UHFFFAOYSA-N
XLogP1.97
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-3-(cyanomethyl)benzonitrile?
The IUPAC name of 5-amino-2-bromo-3-(cyanomethyl)benzonitrile (CID 171013238) is 5-amino-2-bromo-3-(cyanomethyl)benzonitrile.
What is the SMILES notation for 5-amino-2-bromo-3-(cyanomethyl)benzonitrile?
The canonical SMILES for 5-amino-2-bromo-3-(cyanomethyl)benzonitrile is N#CCc1cc(N)cc(C#N)c1Br.
What is the InChIKey of 5-amino-2-bromo-3-(cyanomethyl)benzonitrile?
The InChIKey is BDFGHUCHPJNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3/c10-9-6(1-2-11)3-8(13)4-7(9)5-12/h3-4H,1,13H2.
What are the key properties of 5-amino-2-bromo-3-(cyanomethyl)benzonitrile?
5-amino-2-bromo-3-(cyanomethyl)benzonitrile has a molecular weight of 236.07 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-3-(cyanomethyl)benzonitrile is sourced from PubChem (CID 171013238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).